(2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one

C25H21ClN4O2S — CID 6000737

IUPAC(2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2S/C1=C/c1ccccc1Cl
InChIInChI=1S/C25H21ClN4O2S/c26-19-6-2-1-5-17(19)16-22-24(31)28-20-15-18(8-9-21(20)33-22)25(32)30-13-11-29(12-14-30)23-7-3-4-10-27-23/h1-10,15-16H,11-14H2,(H,28,31)/b22-16+
InChIKeyCPMUXHWPQRPBBA-CJLVFECKSA-N
MW476.99 g/mol
LogP4.78
Rot. Bonds3

About (2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one

(2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one (PubChem CID 6000737) has the molecular formula C25H21ClN4O2S and a molecular weight of 476.99 g/mol. Its IUPAC name is (2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
PubChem CID6000737
Molecular FormulaC25H21ClN4O2S
Molecular Weight476.99 g/mol
Exact Mass476.11
IUPAC Name(2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2S/C1=C/c1ccccc1Cl
InChIInChI=1S/C25H21ClN4O2S/c26-19-6-2-1-5-17(19)16-22-24(31)28-20-15-18(8-9-21(20)33-22)25(32)30-13-11-29(12-14-30)23-7-3-4-10-27-23/h1-10,15-16H,11-14H2,(H,28,31)/b22-16+
InChIKeyCPMUXHWPQRPBBA-CJLVFECKSA-N
XLogP4.78
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 24792851
(2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
CID 46251030
(3-chloro-4-pyrrolidin-1-ylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 131917647
(2E)-N-[(2-chlorophenyl)methyl]-2-[(2-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373944
2-benzylidene-6-(morpholine-4-carbonyl)-4H-1,4-benzothiazin-3-one
CID 4521443
(2Z)-2-[(2-chlorophenyl)methylidene]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,4-benzothiazin-3-one
CID 46250452
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4287050
(E)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115
(2E)-2-[(2-chlorophenyl)methylidene]-N-[(1S,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697092
3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid
CID 82183749
(2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296691
(3-pyrazolidin-4-ylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 133108023

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one (CID 6000737) is (2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one is O=C1Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2S/C1=C/c1ccccc1Cl.
What is the InChIKey of (2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is CPMUXHWPQRPBBA-CJLVFECKSA-N. The full InChI is InChI=1S/C25H21ClN4O2S/c26-19-6-2-1-5-17(19)16-22-24(31)28-20-15-18(8-9-21(20)33-22)25(32)30-13-11-29(12-14-30)23-7-3-4-10-27-23/h1-10,15-16H,11-14H2,(H,28,31)/b22-16+.
What are the key properties of (2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one?
(2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 476.99 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 6000737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).